ethyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate

C13H12N2O5 — CID 703931

IUPACethyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc3c(c2)OCO3)cc1O
InChIInChI=1S/C13H12N2O5/c1-2-18-13(17)12-9(16)6-15(14-12)8-3-4-10-11(5-8)20-7-19-10/h3-6,16H,2,7H2,1H3
InChIKeyPQZHKRLGLHSPRV-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.48
Rot. Bonds3

About ethyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate

ethyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate (PubChem CID 703931) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is ethyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate
PubChem CID703931
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Nameethyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc3c(c2)OCO3)cc1O
InChIInChI=1S/C13H12N2O5/c1-2-18-13(17)12-9(16)6-15(14-12)8-3-4-10-11(5-8)20-7-19-10/h3-6,16H,2,7H2,1H3
InChIKeyPQZHKRLGLHSPRV-UHFFFAOYSA-N
XLogP1.48
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate (CID 703931) is ethyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc3c(c2)OCO3)cc1O.
What is the InChIKey of ethyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate?
The InChIKey is PQZHKRLGLHSPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-2-18-13(17)12-9(16)6-15(14-12)8-3-4-10-11(5-8)20-7-19-10/h3-6,16H,2,7H2,1H3.
What are the key properties of ethyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate?
ethyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate has a molecular weight of 276.25 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-benzodioxol-5-yl)-4-hydroxypyrazole-3-carboxylate is sourced from PubChem (CID 703931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).